2-(3-chloropropyl)-4-fluoro-1-nitrobenzene

C9H9ClFNO2 — CID 118818885

IUPAC2-(3-chloropropyl)-4-fluoro-1-nitrobenzene
SMILESO=[N+]([O-])c1ccc(F)cc1CCCCl
InChIInChI=1S/C9H9ClFNO2/c10-5-1-2-7-6-8(11)3-4-9(7)12(13)14/h3-4,6H,1-2,5H2
InChIKeyYXQOSNZTYNBEIX-UHFFFAOYSA-N
MW217.63 g/mol
LogP2.91
Rot. Bonds4

About 2-(3-chloropropyl)-4-fluoro-1-nitrobenzene

2-(3-chloropropyl)-4-fluoro-1-nitrobenzene (PubChem CID 118818885) has the molecular formula C9H9ClFNO2 and a molecular weight of 217.63 g/mol. Its IUPAC name is 2-(3-chloropropyl)-4-fluoro-1-nitrobenzene.

Molecular Properties

Compound Name2-(3-chloropropyl)-4-fluoro-1-nitrobenzene
PubChem CID118818885
Molecular FormulaC9H9ClFNO2
Molecular Weight217.63 g/mol
Exact Mass217.03
IUPAC Name2-(3-chloropropyl)-4-fluoro-1-nitrobenzene
SMILESO=[N+]([O-])c1ccc(F)cc1CCCCl
InChIInChI=1S/C9H9ClFNO2/c10-5-1-2-7-6-8(11)3-4-9(7)12(13)14/h3-4,6H,1-2,5H2
InChIKeyYXQOSNZTYNBEIX-UHFFFAOYSA-N
XLogP2.91
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.63
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(5-fluoro-2-nitrophenyl)propan-1-amine
CID 43445800
2-(3-chlorohexyl)-4-fluoro-1-nitrobenzene
CID 55135169
2-[[2-(chloromethyl)phenoxy]methyl]-4-fluoro-1-nitrobenzene
CID 43443680
2-chloro-3-(5-fluoro-2-nitrophenyl)propanamide
CID 104513275
1-(5-fluoro-2-nitrophenyl)-4-methylpentan-3-amine
CID 43443720
2-[2-(chloromethyl)-4-fluorophenoxy]-4-fluoro-1-nitrobenzene
CID 61031561
2-(3-chloropropyl)-4-fluoro-1-iodobenzene
CID 118801951
4-fluoro-2-[3-(5-fluoro-2-nitrophenoxy)propoxy]-1-nitrobenzene
CID 7533666
N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine
CID 43443488
1-chloro-3-(4-fluoro-2-nitrophenyl)propan-2-one
CID 170836910
N-[(2,5-difluorophenyl)methyl]-1-(5-fluoro-2-nitrophenyl)methanamine
CID 63796050
4-fluoro-N-[(5-fluoro-2-nitrophenyl)methyl]aniline
CID 43443560

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloropropyl)-4-fluoro-1-nitrobenzene?
The IUPAC name of 2-(3-chloropropyl)-4-fluoro-1-nitrobenzene (CID 118818885) is 2-(3-chloropropyl)-4-fluoro-1-nitrobenzene.
What is the SMILES notation for 2-(3-chloropropyl)-4-fluoro-1-nitrobenzene?
The canonical SMILES for 2-(3-chloropropyl)-4-fluoro-1-nitrobenzene is O=[N+]([O-])c1ccc(F)cc1CCCCl.
What is the InChIKey of 2-(3-chloropropyl)-4-fluoro-1-nitrobenzene?
The InChIKey is YXQOSNZTYNBEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClFNO2/c10-5-1-2-7-6-8(11)3-4-9(7)12(13)14/h3-4,6H,1-2,5H2.
What are the key properties of 2-(3-chloropropyl)-4-fluoro-1-nitrobenzene?
2-(3-chloropropyl)-4-fluoro-1-nitrobenzene has a molecular weight of 217.63 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropropyl)-4-fluoro-1-nitrobenzene is sourced from PubChem (CID 118818885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).